2-[[4,5-dihydroxy-3-(3-hydroxypentan-3-yl)-6-pentan-3-yloxyoxan-2-yl]methoxy]acetic acid

C18H34O8 — CID 123262633

IUPAC2-[[4,5-dihydroxy-3-(3-hydroxypentan-3-yl)-6-pentan-3-yloxyoxan-2-yl]methoxy]acetic acid
SMILESCCC(CC)OC1OC(COCC(=O)O)C(C(O)(CC)CC)C(O)C1O
InChIInChI=1S/C18H34O8/c1-5-11(6-2)25-17-16(22)15(21)14(18(23,7-3)8-4)12(26-17)9-24-10-13(19)20/h11-12,14-17,21-23H,5-10H2,1-4H3,(H,19,20)
InChIKeyVJLIHLHHUSSLHH-UHFFFAOYSA-N
MW378.46 g/mol
LogP0.91
Rot. Bonds11

About 2-[[4,5-dihydroxy-3-(3-hydroxypentan-3-yl)-6-pentan-3-yloxyoxan-2-yl]methoxy]acetic acid

2-[[4,5-dihydroxy-3-(3-hydroxypentan-3-yl)-6-pentan-3-yloxyoxan-2-yl]methoxy]acetic acid (PubChem CID 123262633) has the molecular formula C18H34O8 and a molecular weight of 378.46 g/mol. Its IUPAC name is 2-[[4,5-dihydroxy-3-(3-hydroxypentan-3-yl)-6-pentan-3-yloxyoxan-2-yl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[4,5-dihydroxy-3-(3-hydroxypentan-3-yl)-6-pentan-3-yloxyoxan-2-yl]methoxy]acetic acid
PubChem CID123262633
Molecular FormulaC18H34O8
Molecular Weight378.46 g/mol
Exact Mass378.23
IUPAC Name2-[[4,5-dihydroxy-3-(3-hydroxypentan-3-yl)-6-pentan-3-yloxyoxan-2-yl]methoxy]acetic acid
SMILESCCC(CC)OC1OC(COCC(=O)O)C(C(O)(CC)CC)C(O)C1O
InChIInChI=1S/C18H34O8/c1-5-11(6-2)25-17-16(22)15(21)14(18(23,7-3)8-4)12(26-17)9-24-10-13(19)20/h11-12,14-17,21-23H,5-10H2,1-4H3,(H,19,20)
InChIKeyVJLIHLHHUSSLHH-UHFFFAOYSA-N
XLogP0.91
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[4,5-dihydroxy-3-(3-hydroxypentan-3-yl)-6-pentan-3-yloxyoxan-2-yl]methoxy]acetic acid with MolForge

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Related Compounds

3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
CID 171608180
(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-pentan-3-yloxyoxane-2-carboxylic acid
CID 170209447
3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanoic acid
CID 90162016
3-[3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyloxy]pentanoic acid
CID 171608179
6-ethyl-2-(3-hydroxypentan-3-yl)-5-pentan-3-yloxyoxane-3,4-diol
CID 149285586
3-[3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanoyloxy]pentanoic acid
CID 90162007
2-[[(3S,4S,6R)-4,5,6-trimethoxy-3-methyloxan-2-yl]methoxy]acetic acid
CID 59041473
3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoic acid
CID 163002123
3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid
CID 171608190
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(3R)-octan-3-yl]oxyoxane-3,4,5-triol
CID 99129955
(3S,6R)-2-(hydroxymethyl)-6-octan-3-yloxyoxane-3,4,5-triol
CID 70889334
3-hydroxy-3-methyl-5-oxo-5-[(3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl)methoxy]pentanoic acid
CID 51136583

Frequently Asked Questions

What is the IUPAC name of 2-[[4,5-dihydroxy-3-(3-hydroxypentan-3-yl)-6-pentan-3-yloxyoxan-2-yl]methoxy]acetic acid?
The IUPAC name of 2-[[4,5-dihydroxy-3-(3-hydroxypentan-3-yl)-6-pentan-3-yloxyoxan-2-yl]methoxy]acetic acid (CID 123262633) is 2-[[4,5-dihydroxy-3-(3-hydroxypentan-3-yl)-6-pentan-3-yloxyoxan-2-yl]methoxy]acetic acid.
What is the SMILES notation for 2-[[4,5-dihydroxy-3-(3-hydroxypentan-3-yl)-6-pentan-3-yloxyoxan-2-yl]methoxy]acetic acid?
The canonical SMILES for 2-[[4,5-dihydroxy-3-(3-hydroxypentan-3-yl)-6-pentan-3-yloxyoxan-2-yl]methoxy]acetic acid is CCC(CC)OC1OC(COCC(=O)O)C(C(O)(CC)CC)C(O)C1O.
What is the InChIKey of 2-[[4,5-dihydroxy-3-(3-hydroxypentan-3-yl)-6-pentan-3-yloxyoxan-2-yl]methoxy]acetic acid?
The InChIKey is VJLIHLHHUSSLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O8/c1-5-11(6-2)25-17-16(22)15(21)14(18(23,7-3)8-4)12(26-17)9-24-10-13(19)20/h11-12,14-17,21-23H,5-10H2,1-4H3,(H,19,20).
What are the key properties of 2-[[4,5-dihydroxy-3-(3-hydroxypentan-3-yl)-6-pentan-3-yloxyoxan-2-yl]methoxy]acetic acid?
2-[[4,5-dihydroxy-3-(3-hydroxypentan-3-yl)-6-pentan-3-yloxyoxan-2-yl]methoxy]acetic acid has a molecular weight of 378.46 g/mol, XLogP of 0.91, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,5-dihydroxy-3-(3-hydroxypentan-3-yl)-6-pentan-3-yloxyoxan-2-yl]methoxy]acetic acid is sourced from PubChem (CID 123262633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).